3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile

C11H13N3O3 — CID 104713455

IUPAC3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
SMILESCCC(CO)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-5-8(6-12)3-4-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3
InChIKeyYBXHXFPIBSHKFX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds5

About 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile

3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile (PubChem CID 104713455) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
PubChem CID104713455
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
SMILESCCC(CO)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-5-8(6-12)3-4-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3
InChIKeyYBXHXFPIBSHKFX-UHFFFAOYSA-N
XLogP1.65
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile?
The IUPAC name of 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile (CID 104713455) is 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile is CCC(CO)Nc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile?
The InChIKey is YBXHXFPIBSHKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-5-8(6-12)3-4-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3.
What are the key properties of 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile?
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile is sourced from PubChem (CID 104713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).